2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide

C13H9Cl2N3OS2 — CID 7087730

IUPAC2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide
SMILESCn1/c(=N/NC(=O)c2cc(Cl)sc2Cl)sc2ccccc21
InChIInChI=1S/C13H9Cl2N3OS2/c1-18-8-4-2-3-5-9(8)20-13(18)17-16-12(19)7-6-10(14)21-11(7)15/h2-6H,1H3,(H,16,19)/b17-13-
InChIKeyVPVYYXLSZYUUSG-LGMDPLHJSA-N
MW358.28 g/mol
LogP3.85
Rot. Bonds2

About 2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide

2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide (PubChem CID 7087730) has the molecular formula C13H9Cl2N3OS2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide
PubChem CID7087730
Molecular FormulaC13H9Cl2N3OS2
Molecular Weight358.28 g/mol
Exact Mass356.96
IUPAC Name2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide
SMILESCn1/c(=N/NC(=O)c2cc(Cl)sc2Cl)sc2ccccc21
InChIInChI=1S/C13H9Cl2N3OS2/c1-18-8-4-2-3-5-9(8)20-13(18)17-16-12(19)7-6-10(14)21-11(7)15/h2-6H,1H3,(H,16,19)/b17-13-
InChIKeyVPVYYXLSZYUUSG-LGMDPLHJSA-N
XLogP3.85
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dichloro-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 2354326
2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
2-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]quinoline-4-carboxamide
CID 18225855
1-methyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoquinoline-4-carboxamide
CID 55756003
2,5-dimethoxy-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 16556778
4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide
CID 47118697
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide
CID 6998819
5-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(tetrazol-1-yl)benzamide
CID 46438770
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(propan-2-ylcarbamoylamino)benzamide
CID 60550796
5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide
CID 86769945
2-(2,4-dichlorophenoxy)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 4054497

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide (CID 7087730) is 2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide is Cn1/c(=N/NC(=O)c2cc(Cl)sc2Cl)sc2ccccc21.
What is the InChIKey of 2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide?
The InChIKey is VPVYYXLSZYUUSG-LGMDPLHJSA-N. The full InChI is InChI=1S/C13H9Cl2N3OS2/c1-18-8-4-2-3-5-9(8)20-13(18)17-16-12(19)7-6-10(14)21-11(7)15/h2-6H,1H3,(H,16,19)/b17-13-.
What are the key properties of 2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide?
2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide has a molecular weight of 358.28 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide is sourced from PubChem (CID 7087730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).