4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide

C16H18N4O3S2 — CID 60530494

IUPAC4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1
InChIInChI=1S/C16H18N4O3S2/c1-11-15(24-10-17-11)16(21)18-12-5-3-6-13(9-12)25(22,23)19-14-7-4-8-20(14)2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,21)/b19-14+
InChIKeyXVZXTOZJBLZAHR-XMHGGMMESA-N
MW378.48 g/mol
LogP2.52
Rot. Bonds4

About 4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide

4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide (PubChem CID 60530494) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
PubChem CID60530494
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1
InChIInChI=1S/C16H18N4O3S2/c1-11-15(24-10-17-11)16(21)18-12-5-3-6-13(9-12)25(22,23)19-14-7-4-8-20(14)2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,21)/b19-14+
InChIKeyXVZXTOZJBLZAHR-XMHGGMMESA-N
XLogP2.52
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
2-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 55882150
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
2-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1H-indole-3-carboxamide
CID 60557496
3-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 55881257
2-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 60530681
2-(N-methylanilino)-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60530575
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 76867418

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide (CID 60530494) is 4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1.
What is the InChIKey of 4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is XVZXTOZJBLZAHR-XMHGGMMESA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-11-15(24-10-17-11)16(21)18-12-5-3-6-13(9-12)25(22,23)19-14-7-4-8-20(14)2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,21)/b19-14+.
What are the key properties of 4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 60530494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).