N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol

C63H77N3O14S2 — CID 145123228

IUPACN-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol
SMILESC=CC(=O)Nc1nc2ccccc2s1.CS.[H]/N=C/c1cc(OC(=O)c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc2)cc(C)c1OC(=O)c1ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)c(OC(C)(C)CC(C)(C)OC(=O)C=C)c1
InChIInChI=1S/C52H65NO13.C10H8N2OS.CH4S/c1-17-41(54)64-50(11,12)30-47(5,6)61-37-23-20-34(21-24-37)45(57)59-38-26-33(4)44(36(27-38)29-53)60-46(58)35-22-25-39(62-48(7,8)31-51(13,14)65-42(55)18-2)40(28-35)63-49(9,10)32-52(15,16)66-43(56)19-3;1-2-9(13)12-10-11-7-5-3-4-6-8(7)14-10;1-2/h17-29,53H,1-3,30-32H2,4-16H3;2-6H,1H2,(H,11,12,13);2H,1H3/b53-29+;;
InChIKeyZRKRYRFXGRFNKE-WHADDFGZSA-N
MW1164.45 g/mol
LogP13.56
Rot. Bonds25

About N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol

N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol (PubChem CID 145123228) has the molecular formula C63H77N3O14S2 and a molecular weight of 1164.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol
PubChem CID145123228
Molecular FormulaC63H77N3O14S2
Molecular Weight1164.45 g/mol
Exact Mass1163.48
IUPAC NameN-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol
SMILESC=CC(=O)Nc1nc2ccccc2s1.CS.[H]/N=C/c1cc(OC(=O)c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc2)cc(C)c1OC(=O)c1ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)c(OC(C)(C)CC(C)(C)OC(=O)C=C)c1
InChIInChI=1S/C52H65NO13.C10H8N2OS.CH4S/c1-17-41(54)64-50(11,12)30-47(5,6)61-37-23-20-34(21-24-37)45(57)59-38-26-33(4)44(36(27-38)29-53)60-46(58)35-22-25-39(62-48(7,8)31-51(13,14)65-42(55)18-2)40(28-35)63-49(9,10)32-52(15,16)66-43(56)19-3;1-2-9(13)12-10-11-7-5-3-4-6-8(7)14-10;1-2/h17-29,53H,1-3,30-32H2,4-16H3;2-6H,1H2,(H,11,12,13);2H,1H3/b53-29+;;
InChIKeyZRKRYRFXGRFNKE-WHADDFGZSA-N
XLogP13.56
TPSA225.03 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.45
LogP ≤ 513.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol with MolForge

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Related Compounds

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate
CID 122419006
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate
CID 122417240
[4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate
CID 166647990
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 172917732
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-bis(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-bis(3-prop-2-enoyloxypropoxy)benzoate
CID 134312788
[2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate
CID 134453355
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carbonyl]oxyphenyl] 3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-4-[(E)-3-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate
CID 172920501
[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235678
1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157491703
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 122419007
[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl] prop-2-enoate;formaldehyde;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(4-methoxy-2,4-dimethylpentan-2-yl)oxybenzoate;4-naphthalen-2-yl-1,3-thiazol-2-amine;prop-2-enal
CID 142364118
1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123365

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol?
The IUPAC name of N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol (CID 145123228) is N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol is C=CC(=O)Nc1nc2ccccc2s1.CS.[H]/N=C/c1cc(OC(=O)c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc2)cc(C)c1OC(=O)c1ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)c(OC(C)(C)CC(C)(C)OC(=O)C=C)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol?
The InChIKey is ZRKRYRFXGRFNKE-WHADDFGZSA-N. The full InChI is InChI=1S/C52H65NO13.C10H8N2OS.CH4S/c1-17-41(54)64-50(11,12)30-47(5,6)61-37-23-20-34(21-24-37)45(57)59-38-26-33(4)44(36(27-38)29-53)60-46(58)35-22-25-39(62-48(7,8)31-51(13,14)65-42(55)18-2)40(28-35)63-49(9,10)32-52(15,16)66-43(56)19-3;1-2-9(13)12-10-11-7-5-3-4-6-8(7)14-10;1-2/h17-29,53H,1-3,30-32H2,4-16H3;2-6H,1H2,(H,11,12,13);2H,1H3/b53-29+;;.
What are the key properties of N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol?
N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol has a molecular weight of 1164.45 g/mol, XLogP of 13.56, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)prop-2-enamide;[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxy-2-methanimidoyl-6-methylphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate;methanethiol is sourced from PubChem (CID 145123228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).