3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide

C16H10Cl3N3O2S2 — CID 3903778

IUPAC3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1Cl
InChIInChI=1S/C16H10Cl3N3O2S2/c1-24-10-4-2-7(6-9(10)18)14(23)21-15(25)22-16-20-13-11(26-16)5-3-8(17)12(13)19/h2-6H,1H3,(H2,20,21,22,23,25)
InChIKeyKMUHOILGLKEFCZ-UHFFFAOYSA-N
MW446.77 g/mol
LogP5.39
Rot. Bonds3

About 3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide

3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide (PubChem CID 3903778) has the molecular formula C16H10Cl3N3O2S2 and a molecular weight of 446.77 g/mol. Its IUPAC name is 3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
PubChem CID3903778
Molecular FormulaC16H10Cl3N3O2S2
Molecular Weight446.77 g/mol
Exact Mass444.93
IUPAC Name3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1Cl
InChIInChI=1S/C16H10Cl3N3O2S2/c1-24-10-4-2-7(6-9(10)18)14(23)21-15(25)22-16-20-13-11(26-16)5-3-8(17)12(13)19/h2-6H,1H3,(H2,20,21,22,23,25)
InChIKeyKMUHOILGLKEFCZ-UHFFFAOYSA-N
XLogP5.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.77
LogP ≤ 55.39
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

4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 2233353
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4675446
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
CID 3588320
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731
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-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 4272788
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide (CID 3903778) is 3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is KMUHOILGLKEFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O2S2/c1-24-10-4-2-7(6-9(10)18)14(23)21-15(25)22-16-20-13-11(26-16)5-3-8(17)12(13)19/h2-6H,1H3,(H2,20,21,22,23,25).
What are the key properties of 3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide?
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide has a molecular weight of 446.77 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 3903778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).