methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate

C15H12ClN3O2S2 — CID 155908019

IUPACmethyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate
SMILESCOC(=O)NNc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C15H12ClN3O2S2/c1-21-14(20)19-18-9-6-7-12(10(16)8-9)22-15-17-11-4-2-3-5-13(11)23-15/h2-8,18H,1H3,(H,19,20)
InChIKeyRNWURTNAEXOFII-UHFFFAOYSA-N
MW365.87 g/mol
LogP4.78
Rot. Bonds4

About methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate

methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate (PubChem CID 155908019) has the molecular formula C15H12ClN3O2S2 and a molecular weight of 365.87 g/mol. Its IUPAC name is methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate
PubChem CID155908019
Molecular FormulaC15H12ClN3O2S2
Molecular Weight365.87 g/mol
Exact Mass365.01
IUPAC Namemethyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate
SMILESCOC(=O)NNc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C15H12ClN3O2S2/c1-21-14(20)19-18-9-6-7-12(10(16)8-9)22-15-17-11-4-2-3-5-13(11)23-15/h2-8,18H,1H3,(H,19,20)
InChIKeyRNWURTNAEXOFII-UHFFFAOYSA-N
XLogP4.78
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea
CID 163364546
dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate
CID 168566757
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2434025
2-(1,3-benzothiazol-2-ylmethoxy)-N'-(3,4-dichlorophenyl)acetohydrazide
CID 39966204
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
CID 55238001
methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate
CID 67256899
3-(1,3-benzothiazol-2-ylsulfanyl)-N'-(3-chlorophenyl)propanehydrazide
CID 39995846
2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone
CID 163800294
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate?
The IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate (CID 155908019) is methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate.
What is the SMILES notation for methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate?
The canonical SMILES for methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate is COC(=O)NNc1ccc(Sc2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate?
The InChIKey is RNWURTNAEXOFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S2/c1-21-14(20)19-18-9-6-7-12(10(16)8-9)22-15-17-11-4-2-3-5-13(11)23-15/h2-8,18H,1H3,(H,19,20).
What are the key properties of methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate?
methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate has a molecular weight of 365.87 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate is sourced from PubChem (CID 155908019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).