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

C17H13Cl2N3O2S2 — CID 4675446

IUPACN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C17H13Cl2N3O2S2/c1-8-4-3-5-9(14(8)24-2)15(23)21-16(25)22-17-20-13-11(26-17)7-6-10(18)12(13)19/h3-7H,1-2H3,(H2,20,21,22,23,25)
InChIKeyDONZGYGFVIEAJE-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.05
Rot. Bonds3

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

N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 4675446) has the molecular formula C17H13Cl2N3O2S2 and a molecular weight of 426.35 g/mol. Its IUPAC name is N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID4675446
Molecular FormulaC17H13Cl2N3O2S2
Molecular Weight426.35 g/mol
Exact Mass424.98
IUPAC NameN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C17H13Cl2N3O2S2/c1-8-4-3-5-9(14(8)24-2)15(23)21-16(25)22-17-20-13-11(26-17)7-6-10(18)12(13)19/h3-7H,1-2H3,(H2,20,21,22,23,25)
InChIKeyDONZGYGFVIEAJE-UHFFFAOYSA-N
XLogP5.05
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.05
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

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
N-(4,5-dichloro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 40619545
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
CID 3588320
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 2233353
N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17099297
2-methoxy-3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 2995398
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 17104536
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
CID 3417887
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4038292

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide (CID 4675446) is N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1.
What is the InChIKey of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is DONZGYGFVIEAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S2/c1-8-4-3-5-9(14(8)24-2)15(23)21-16(25)22-17-20-13-11(26-17)7-6-10(18)12(13)19/h3-7H,1-2H3,(H2,20,21,22,23,25).
What are the key properties of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 426.35 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 4675446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).