N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

C21H21Cl2N5O4S2 — CID 71457169

IUPACN-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NS(C)(=O)=O)c(Cl)c2)cc1
InChIInChI=1S/C21H21Cl2N5O4S2/c1-11-17(18(27-33-11)13-4-6-14(32-2)7-5-13)20(29)26-21(24)25-10-12-8-15(22)19(16(23)9-12)28-34(3,30)31/h4-9,28H,10H2,1-3H3,(H3,24,25,26,29)
InChIKeyKUGXCHPMNPXDGL-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.05
Rot. Bonds7

About N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (PubChem CID 71457169) has the molecular formula C21H21Cl2N5O4S2 and a molecular weight of 542.47 g/mol. Its IUPAC name is N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
PubChem CID71457169
Molecular FormulaC21H21Cl2N5O4S2
Molecular Weight542.47 g/mol
Exact Mass541.04
IUPAC NameN-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NS(C)(=O)=O)c(Cl)c2)cc1
InChIInChI=1S/C21H21Cl2N5O4S2/c1-11-17(18(27-33-11)13-4-6-14(32-2)7-5-13)20(29)26-21(24)25-10-12-8-15(22)19(16(23)9-12)28-34(3,30)31/h4-9,28H,10H2,1-3H3,(H3,24,25,26,29)
InChIKeyKUGXCHPMNPXDGL-UHFFFAOYSA-N
XLogP4.05
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (CID 71457169) is N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is COc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NS(C)(=O)=O)c(Cl)c2)cc1.
What is the InChIKey of N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
The InChIKey is KUGXCHPMNPXDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O4S2/c1-11-17(18(27-33-11)13-4-6-14(32-2)7-5-13)20(29)26-21(24)25-10-12-8-15(22)19(16(23)9-12)28-34(3,30)31/h4-9,28H,10H2,1-3H3,(H3,24,25,26,29).
What are the key properties of N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 542.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[3,5-dichloro-4-(methanesulfonamido)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 71457169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).