N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide

C18H15ClN4O2S2 — CID 4995122

IUPACN-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
SMILESCC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(C)cc3Cl)sc2c1
InChIInChI=1S/C18H15ClN4O2S2/c1-9-3-5-12(13(19)7-9)16(25)22-17(26)23-18-21-14-6-4-11(20-10(2)24)8-15(14)27-18/h3-8H,1-2H3,(H,20,24)(H2,21,22,23,25,26)
InChIKeyONKNBPPTWUKGFH-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.34
Rot. Bonds3

About N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide

N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide (PubChem CID 4995122) has the molecular formula C18H15ClN4O2S2 and a molecular weight of 418.93 g/mol. Its IUPAC name is N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
PubChem CID4995122
Molecular FormulaC18H15ClN4O2S2
Molecular Weight418.93 g/mol
Exact Mass418.03
IUPAC NameN-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
SMILESCC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(C)cc3Cl)sc2c1
InChIInChI=1S/C18H15ClN4O2S2/c1-9-3-5-12(13(19)7-9)16(25)22-17(26)23-18-21-14-6-4-11(20-10(2)24)8-15(14)27-18/h3-8H,1-2H3,(H,20,24)(H2,21,22,23,25,26)
InChIKeyONKNBPPTWUKGFH-UHFFFAOYSA-N
XLogP4.34
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide
CID 1396408
N-(6-acetamido-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 4557017
2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1391844
N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127453
N-(6-amino-1,3-benzothiazol-2-yl)-2-chloro-4-methylbenzamide
CID 106860352
5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17313994
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
CID 17273939
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210

Frequently Asked Questions

What is the IUPAC name of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide?
The IUPAC name of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide (CID 4995122) is N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide?
The canonical SMILES for N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide is CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(C)cc3Cl)sc2c1.
What is the InChIKey of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide?
The InChIKey is ONKNBPPTWUKGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S2/c1-9-3-5-12(13(19)7-9)16(25)22-17(26)23-18-21-14-6-4-11(20-10(2)24)8-15(14)27-18/h3-8H,1-2H3,(H,20,24)(H2,21,22,23,25,26).
What are the key properties of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide?
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide has a molecular weight of 418.93 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 4995122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).