(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

C27H21ClN4O2S — CID 163360840

IUPAC(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1nc2ccccc2[nH]1)C1C(c2ccc(Cl)cc2)C2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H21ClN4O2S/c28-16-11-9-15(10-12-16)22-21-13-35-14-32(21)27(17-5-1-2-6-18(17)31-26(27)34)23(22)24(33)25-29-19-7-3-4-8-20(19)30-25/h1-12,21-23H,13-14H2,(H,29,30)(H,31,34)/t21?,22?,23?,27-/m1/s1
InChIKeyGPYXJNCZIWQWNC-MSUZHBRESA-N
MW501.01 g/mol
LogP5.04
Rot. Bonds3

About (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 163360840) has the molecular formula C27H21ClN4O2S and a molecular weight of 501.01 g/mol. Its IUPAC name is (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.

Molecular Properties

Compound Name(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
PubChem CID163360840
Molecular FormulaC27H21ClN4O2S
Molecular Weight501.01 g/mol
Exact Mass500.11
IUPAC Name(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1nc2ccccc2[nH]1)C1C(c2ccc(Cl)cc2)C2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H21ClN4O2S/c28-16-11-9-15(10-12-16)22-21-13-35-14-32(21)27(17-5-1-2-6-18(17)31-26(27)34)23(22)24(33)25-29-19-7-3-4-8-20(19)30-25/h1-12,21-23H,13-14H2,(H,29,30)(H,31,34)/t21?,22?,23?,27-/m1/s1
InChIKeyGPYXJNCZIWQWNC-MSUZHBRESA-N
XLogP5.04
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(3-fluorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 163360791
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98363411
7'-(4-chlorophenyl)-5-methyl-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4891388
(3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 29021249
7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4893561
(3S,6'S,7'S,7'aS)-6'-(4-fluorobenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 51715688
(3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98654937
6'-benzoyl-5-methyl-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4886448
(3S)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-(furan-2-yl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one
CID 163322961
(3S,6'S,7'S,7'aS)-6'-(4-fluorobenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 40893043
(3R,6'R,7'R,7'aR)-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 93117741
7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4859820

Frequently Asked Questions

What is the IUPAC name of (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The IUPAC name of (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 163360840) is (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.
What is the SMILES notation for (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The canonical SMILES for (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is O=C(c1nc2ccccc2[nH]1)C1C(c2ccc(Cl)cc2)C2CSCN2[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The InChIKey is GPYXJNCZIWQWNC-MSUZHBRESA-N. The full InChI is InChI=1S/C27H21ClN4O2S/c28-16-11-9-15(10-12-16)22-21-13-35-14-32(21)27(17-5-1-2-6-18(17)31-26(27)34)23(22)24(33)25-29-19-7-3-4-8-20(19)30-25/h1-12,21-23H,13-14H2,(H,29,30)(H,31,34)/t21?,22?,23?,27-/m1/s1.
What are the key properties of (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one has a molecular weight of 501.01 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(4-chlorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is sourced from PubChem (CID 163360840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).