N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide

C16H12ClN3O2S2 — CID 1139259

IUPACN-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C16H12ClN3O2S2/c1-22-12-7-6-9(8-10(12)17)14(21)19-15(23)20-16-18-11-4-2-3-5-13(11)24-16/h2-8H,1H3,(H2,18,19,20,21,23)
InChIKeySRBVZQJLMNXECR-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.09
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide

N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide (PubChem CID 1139259) has the molecular formula C16H12ClN3O2S2 and a molecular weight of 377.88 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
PubChem CID1139259
Molecular FormulaC16H12ClN3O2S2
Molecular Weight377.88 g/mol
Exact Mass377.01
IUPAC NameN-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C16H12ClN3O2S2/c1-22-12-7-6-9(8-10(12)17)14(21)19-15(23)20-16-18-11-4-2-3-5-13(11)24-16/h2-8H,1H3,(H2,18,19,20,21,23)
InChIKeySRBVZQJLMNXECR-UHFFFAOYSA-N
XLogP4.09
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313422
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17316107
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 1339348
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4651005
N-(1,3-benzothiazol-2-yl)-2-chloro-4,5-dimethoxybenzamide
CID 54516374
N-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide (CID 1139259) is N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2nc3ccccc3s2)cc1Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide?
The InChIKey is SRBVZQJLMNXECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S2/c1-22-12-7-6-9(8-10(12)17)14(21)19-15(23)20-16-18-11-4-2-3-5-13(11)24-16/h2-8H,1H3,(H2,18,19,20,21,23).
What are the key properties of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide?
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide has a molecular weight of 377.88 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide is sourced from PubChem (CID 1139259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).