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

C17H11Cl2N3OS2 — CID 4038292

IUPACN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C17H11Cl2N3OS2/c18-11-7-8-12-15(14(11)19)21-17(25-12)22-16(24)20-13(23)9-6-10-4-2-1-3-5-10/h1-9H,(H2,20,21,22,23,24)
InChIKeyRBEIXDFOHKHOLE-UHFFFAOYSA-N
MW408.34 g/mol
LogP5.13
Rot. Bonds3

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

N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 4038292) has the molecular formula C17H11Cl2N3OS2 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID4038292
Molecular FormulaC17H11Cl2N3OS2
Molecular Weight408.34 g/mol
Exact Mass406.97
IUPAC NameN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C17H11Cl2N3OS2/c18-11-7-8-12-15(14(11)19)21-17(25-12)22-16(24)20-13(23)9-6-10-4-2-1-3-5-10/h1-9H,(H2,20,21,22,23,24)
InChIKeyRBEIXDFOHKHOLE-UHFFFAOYSA-N
XLogP5.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
CID 3588320
(E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316551
N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 4507456
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
(E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 6025860
(Z)-3-phenyl-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 92527231
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4675446
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide
CID 178128161
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307879

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide (CID 4038292) is N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1.
What is the InChIKey of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is RBEIXDFOHKHOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3OS2/c18-11-7-8-12-15(14(11)19)21-17(25-12)22-16(24)20-13(23)9-6-10-4-2-1-3-5-10/h1-9H,(H2,20,21,22,23,24).
What are the key properties of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide?
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 408.34 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4038292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).