4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide

C13H11ClN4OS — CID 47118697

IUPAC4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide
SMILESCn1/c(=N/NC(=O)c2cc(Cl)c[nH]2)sc2ccccc21
InChIInChI=1S/C13H11ClN4OS/c1-18-10-4-2-3-5-11(10)20-13(18)17-16-12(19)9-6-8(14)7-15-9/h2-7,15H,1H3,(H,16,19)/b17-13-
InChIKeyVZTBOVXKHUKDIM-LGMDPLHJSA-N
MW306.78 g/mol
LogP2.47
Rot. Bonds2

About 4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide

4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide (PubChem CID 47118697) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide
PubChem CID47118697
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide
SMILESCn1/c(=N/NC(=O)c2cc(Cl)c[nH]2)sc2ccccc21
InChIInChI=1S/C13H11ClN4OS/c1-18-10-4-2-3-5-11(10)20-13(18)17-16-12(19)9-6-8(14)7-15-9/h2-7,15H,1H3,(H,16,19)/b17-13-
InChIKeyVZTBOVXKHUKDIM-LGMDPLHJSA-N
XLogP2.47
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide (CID 47118697) is 4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide is Cn1/c(=N/NC(=O)c2cc(Cl)c[nH]2)sc2ccccc21.
What is the InChIKey of 4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide?
The InChIKey is VZTBOVXKHUKDIM-LGMDPLHJSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c1-18-10-4-2-3-5-11(10)20-13(18)17-16-12(19)9-6-8(14)7-15-9/h2-7,15H,1H3,(H,16,19)/b17-13-.
What are the key properties of 4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide?
4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide has a molecular weight of 306.78 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 47118697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).