(3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide

C16H18N4O2S — CID 129433656

IUPAC(3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide
SMILESCn1c(=NNC(=O)[C@@H]2CC(=O)N(C3CC3)C2)sc2ccccc21
InChIInChI=1S/C16H18N4O2S/c1-19-12-4-2-3-5-13(12)23-16(19)18-17-15(22)10-8-14(21)20(9-10)11-6-7-11/h2-5,10-11H,6-9H2,1H3,(H,17,22)/t10-/m1/s1
InChIKeyZPQALDXCIHSBHJ-SNVBAGLBSA-N
MW330.41 g/mol
LogP1.18
Rot. Bonds3

About (3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide

(3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide (PubChem CID 129433656) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide
PubChem CID129433656
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide
SMILESCn1c(=NNC(=O)[C@@H]2CC(=O)N(C3CC3)C2)sc2ccccc21
InChIInChI=1S/C16H18N4O2S/c1-19-12-4-2-3-5-13(12)23-16(19)18-17-15(22)10-8-14(21)20(9-10)11-6-7-11/h2-5,10-11H,6-9H2,1H3,(H,17,22)/t10-/m1/s1
InChIKeyZPQALDXCIHSBHJ-SNVBAGLBSA-N
XLogP1.18
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.18
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

N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18290547
(3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide
CID 8696401
1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
CID 98433969
ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 60717522
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936
5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide
CID 86769945
(3S)-1-cyclopropyl-5-oxo-N-(1-propylbenzimidazol-2-yl)pyrrolidine-3-carboxamide
CID 36809640
2-(3,4-dimethylphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 7928815
1-methyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoquinoline-4-carboxamide
CID 55756003

Frequently Asked Questions

What is the IUPAC name of (3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide (CID 129433656) is (3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide is Cn1c(=NNC(=O)[C@@H]2CC(=O)N(C3CC3)C2)sc2ccccc21.
What is the InChIKey of (3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZPQALDXCIHSBHJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-19-12-4-2-3-5-13(12)23-16(19)18-17-15(22)10-8-14(21)20(9-10)11-6-7-11/h2-5,10-11H,6-9H2,1H3,(H,17,22)/t10-/m1/s1.
What are the key properties of (3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 129433656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).