(4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide

C18H15ClN4O2S — CID 162509574

IUPAC(4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc3ncsc3c2)N1
InChIInChI=1S/C18H15ClN4O2S/c19-12-4-1-10(2-5-12)16(23-17(24)14-8-20-18(25)22-14)11-3-6-13-15(7-11)26-9-21-13/h1-7,9,14,16H,8H2,(H,23,24)(H2,20,22,25)/t14-,16?/m0/s1
InChIKeyUPOZBCGTCASROH-LBAUFKAWSA-N
MW386.86 g/mol
LogP2.84
Rot. Bonds4

About (4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 162509574) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is (4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID162509574
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Name(4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc3ncsc3c2)N1
InChIInChI=1S/C18H15ClN4O2S/c19-12-4-1-10(2-5-12)16(23-17(24)14-8-20-18(25)22-14)11-3-6-13-15(7-11)26-9-21-13/h1-7,9,14,16H,8H2,(H,23,24)(H2,20,22,25)/t14-,16?/m0/s1
InChIKeyUPOZBCGTCASROH-LBAUFKAWSA-N
XLogP2.84
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
CID 24758298
2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 138609489
N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88894990
2-[6-(4-chlorophenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89962040
US20230312528, Example 72
CID 162509718
US11802122, Example 66A
CID 162520815
US11802122, Example 66B
CID 162520870
US20230312528, Example 87
CID 162520891
1-[2-[4-(1,3-Benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one
CID 45353956
(S)-N-((S)-2-((S)-2-(4-(4-chlorophenyl)benzo[d]thiazol-2-yl)pyrrolidin-1-yl)-1-cyclohexyl-2-oxoethyl)-2-(methylamino)propanamide
CID 46883992
(5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride
CID 162346678
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride
CID 162346685

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide (CID 162509574) is (4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc3ncsc3c2)N1.
What is the InChIKey of (4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is UPOZBCGTCASROH-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c19-12-4-1-10(2-5-12)16(23-17(24)14-8-20-18(25)22-14)11-3-6-13-15(7-11)26-9-21-13/h1-7,9,14,16H,8H2,(H,23,24)(H2,20,22,25)/t14-,16?/m0/s1.
What are the key properties of (4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 386.86 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[1,3-benzothiazol-6-yl-(4-chlorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 162509574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).