N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C23H13Cl2N3OS3 — CID 17114718

IUPACN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C23H13Cl2N3OS3/c24-12-9-10-14-18(11-12)31-20(19(14)25)21(29)28-23(30)27-15-6-2-1-5-13(15)22-26-16-7-3-4-8-17(16)32-22/h1-11H,(H2,27,28,29,30)
InChIKeyRYGIMLSGCUYKSU-UHFFFAOYSA-N
MW514.48 g/mol
LogP7.61
Rot. Bonds3

About N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 17114718) has the molecular formula C23H13Cl2N3OS3 and a molecular weight of 514.48 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID17114718
Molecular FormulaC23H13Cl2N3OS3
Molecular Weight514.48 g/mol
Exact Mass512.96
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C23H13Cl2N3OS3/c24-12-9-10-14-18(11-12)31-20(19(14)25)21(29)28-23(30)27-15-6-2-1-5-13(15)22-26-16-7-3-4-8-17(16)32-22/h1-11H,(H2,27,28,29,30)
InChIKeyRYGIMLSGCUYKSU-UHFFFAOYSA-N
XLogP7.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 57.61
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-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 5038719
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3888323
3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3894000
3,6-dichloro-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17315292
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
CID 22782986
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4023040

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 17114718) is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is RYGIMLSGCUYKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2N3OS3/c24-12-9-10-14-18(11-12)31-20(19(14)25)21(29)28-23(30)27-15-6-2-1-5-13(15)22-26-16-7-3-4-8-17(16)32-22/h1-11H,(H2,27,28,29,30).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 514.48 g/mol, XLogP of 7.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17114718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).