2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide

C15H9Cl2FN2OS2 — CID 3536157

IUPAC2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cccc(F)c21
InChIInChI=1S/C15H9Cl2FN2OS2/c1-2-6-20-12-9(18)4-3-5-10(12)22-15(20)19-14(21)8-7-11(16)23-13(8)17/h2-5,7H,1,6H2/b19-15-
InChIKeyZYDRHCFZHUFPAY-CYVLTUHYSA-N
MW387.29 g/mol
LogP5.14
Rot. Bonds3

About 2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide

2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (PubChem CID 3536157) has the molecular formula C15H9Cl2FN2OS2 and a molecular weight of 387.29 g/mol. Its IUPAC name is 2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
PubChem CID3536157
Molecular FormulaC15H9Cl2FN2OS2
Molecular Weight387.29 g/mol
Exact Mass385.95
IUPAC Name2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cccc(F)c21
InChIInChI=1S/C15H9Cl2FN2OS2/c1-2-6-20-12-9(18)4-3-5-10(12)22-15(20)19-14(21)8-7-11(16)23-13(8)17/h2-5,7H,1,6H2/b19-15-
InChIKeyZYDRHCFZHUFPAY-CYVLTUHYSA-N
XLogP5.14
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 3342650
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide
CID 43943489
2-(2-fluorophenoxy)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943015
3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043017
2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3611708
2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 4055620
4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40892068
methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204902
4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4614783
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 41204898
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848378
2-iodo-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944458

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (CID 3536157) is 2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is C=CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cccc(F)c21.
What is the InChIKey of 2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The InChIKey is ZYDRHCFZHUFPAY-CYVLTUHYSA-N. The full InChI is InChI=1S/C15H9Cl2FN2OS2/c1-2-6-20-12-9(18)4-3-5-10(12)22-15(20)19-14(21)8-7-11(16)23-13(8)17/h2-5,7H,1,6H2/b19-15-.
What are the key properties of 2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide has a molecular weight of 387.29 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is sourced from PubChem (CID 3536157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).