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

C16H11ClFN3OS2 — CID 1396408

IUPAC2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)c(Cl)c1
InChIInChI=1S/C16H11ClFN3OS2/c1-8-2-4-10(11(17)6-8)14(22)20-15(23)21-16-19-12-5-3-9(18)7-13(12)24-16/h2-7H,1H3,(H2,19,20,21,22,23)
InChIKeyCKHGWCFIJJWTOK-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.52
Rot. Bonds2

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

2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide (PubChem CID 1396408) has the molecular formula C16H11ClFN3OS2 and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide
PubChem CID1396408
Molecular FormulaC16H11ClFN3OS2
Molecular Weight379.87 g/mol
Exact Mass379.00
IUPAC Name2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)c(Cl)c1
InChIInChI=1S/C16H11ClFN3OS2/c1-8-2-4-10(11(17)6-8)14(22)20-15(23)21-16-19-12-5-3-9(18)7-13(12)24-16/h2-7H,1H3,(H2,19,20,21,22,23)
InChIKeyCKHGWCFIJJWTOK-UHFFFAOYSA-N
XLogP4.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1391844
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 4995122
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 1421918
N-(6-amino-1,3-benzothiazol-2-yl)-2-chloro-4-methylbenzamide
CID 106860352
2-chloro-4,5-difluoro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701477
2-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 79765196
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 2033808
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 953520
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide
CID 90601822
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide (CID 1396408) is 2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide?
The InChIKey is CKHGWCFIJJWTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3OS2/c1-8-2-4-10(11(17)6-8)14(22)20-15(23)21-16-19-12-5-3-9(18)7-13(12)24-16/h2-7H,1H3,(H2,19,20,21,22,23).
What are the key properties of 2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide?
2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide has a molecular weight of 379.87 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 1396408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).