N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol

C28H35N5O2S2 — CID 168913402

IUPACN-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol
SMILESSc1ccccc1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OCCCNC(C)=O)ccc3N2C)c1
InChIInChI=1S/C22H29N5O2S.C6H6S/c1-14(28)26-9-4-10-29-17-7-8-19-20(13-17)30-22(27(19)2)18(23)12-15-5-3-6-16(11-15)21(24)25;7-6-4-2-1-3-5-6/h3,5-8,11,13,18,22H,4,9-10,12,23H2,1-2H3,(H3,24,25)(H,26,28);1-5,7H
InChIKeyFVMJXCXXUAFWGW-UHFFFAOYSA-N
MW537.76 g/mol
LogP4.29
Rot. Bonds9

About N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol

N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol (PubChem CID 168913402) has the molecular formula C28H35N5O2S2 and a molecular weight of 537.76 g/mol. Its IUPAC name is N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol.

Molecular Properties

Compound NameN-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol
PubChem CID168913402
Molecular FormulaC28H35N5O2S2
Molecular Weight537.76 g/mol
Exact Mass537.22
IUPAC NameN-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol
SMILESSc1ccccc1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OCCCNC(C)=O)ccc3N2C)c1
InChIInChI=1S/C22H29N5O2S.C6H6S/c1-14(28)26-9-4-10-29-17-7-8-19-20(13-17)30-22(27(19)2)18(23)12-15-5-3-6-16(11-15)21(24)25;7-6-4-2-1-3-5-6/h3,5-8,11,13,18,22H,4,9-10,12,23H2,1-2H3,(H3,24,25)(H,26,28);1-5,7H
InChIKeyFVMJXCXXUAFWGW-UHFFFAOYSA-N
XLogP4.29
TPSA117.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.76
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol?
The IUPAC name of N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol (CID 168913402) is N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol.
What is the SMILES notation for N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol?
The canonical SMILES for N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol is Sc1ccccc1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OCCCNC(C)=O)ccc3N2C)c1.
What is the InChIKey of N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol?
The InChIKey is FVMJXCXXUAFWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S.C6H6S/c1-14(28)26-9-4-10-29-17-7-8-19-20(13-17)30-22(27(19)2)18(23)12-15-5-3-6-16(11-15)21(24)25;7-6-4-2-1-3-5-6/h3,5-8,11,13,18,22H,4,9-10,12,23H2,1-2H3,(H3,24,25)(H,26,28);1-5,7H.
What are the key properties of N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol?
N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol has a molecular weight of 537.76 g/mol, XLogP of 4.29, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol is sourced from PubChem (CID 168913402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).