methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

C24H23N5O5S2 — CID 4164916

IUPACmethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C24H23N5O5S2/c1-3-29-20-11-8-18(23(31)34-2)16-21(20)35-24(29)27-22(30)17-6-9-19(10-7-17)36(32,33)28(14-4-12-25)15-5-13-26/h6-11,16H,3-5,14-15H2,1-2H3/b27-24-
InChIKeyDFRFGUOFWSDMFB-PNHLSOANSA-N
MW525.61 g/mol
LogP3.07
Rot. Bonds9

About methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4164916) has the molecular formula C24H23N5O5S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
PubChem CID4164916
Molecular FormulaC24H23N5O5S2
Molecular Weight525.61 g/mol
Exact Mass525.11
IUPAC Namemethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C24H23N5O5S2/c1-3-29-20-11-8-18(23(31)34-2)16-21(20)35-24(29)27-22(30)17-6-9-19(10-7-17)36(32,33)28(14-4-12-25)15-5-13-26/h6-11,16H,3-5,14-15H2,1-2H3/b27-24-
InChIKeyDFRFGUOFWSDMFB-PNHLSOANSA-N
XLogP3.07
TPSA145.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152608
ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4117577
methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983621
ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152626
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4638313
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5049721
4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43979248
methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43979012
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979245
ethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152629
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4681528
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047991

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 4164916) is methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is DFRFGUOFWSDMFB-PNHLSOANSA-N. The full InChI is InChI=1S/C24H23N5O5S2/c1-3-29-20-11-8-18(23(31)34-2)16-21(20)35-24(29)27-22(30)17-6-9-19(10-7-17)36(32,33)28(14-4-12-25)15-5-13-26/h6-11,16H,3-5,14-15H2,1-2H3/b27-24-.
What are the key properties of methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4164916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).