3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

C16H15ClN2OS — CID 897168

IUPAC3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H15ClN2OS/c17-12-6-2-1-5-11(12)9-10-15(20)19-16-18-13-7-3-4-8-14(13)21-16/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19,20)
InChIKeyMKHXLMMNUFLDRZ-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.33
Rot. Bonds3

About 3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 897168) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID897168
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H15ClN2OS/c17-12-6-2-1-5-11(12)9-10-15(20)19-16-18-13-7-3-4-8-14(13)21-16/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19,20)
InChIKeyMKHXLMMNUFLDRZ-UHFFFAOYSA-N
XLogP4.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 891041
(E)-3-(2,4-dichlorophenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)prop-2-enamide
CID 84559967
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3342143
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
(E)-3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7909327
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 47119070
(E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide
CID 26158066
methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
CID 8749309
(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
2-chloro-6-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7948491
(E)-3-(2-chlorophenyl)-N-[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 6478878

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 897168) is 3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is O=C(C=Cc1ccccc1Cl)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is MKHXLMMNUFLDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c17-12-6-2-1-5-11(12)9-10-15(20)19-16-18-13-7-3-4-8-14(13)21-16/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19,20).
What are the key properties of 3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 318.83 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 897168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).