(5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C19H16ClN3OS — CID 7029271

IUPAC(5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(N2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=S)ccc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-11-8-13(6-7-15(11)20)23-18(24)17(22-19(23)25)9-12-10-21-16-5-3-2-4-14(12)16/h2-8,10,17,21H,9H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyPBHLIYMUWBBELZ-QGZVFWFLSA-N
MW369.88 g/mol
LogP3.96
Rot. Bonds3

About (5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 7029271) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is (5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID7029271
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name(5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(N2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=S)ccc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-11-8-13(6-7-15(11)20)23-18(24)17(22-19(23)25)9-12-10-21-16-5-3-2-4-14(12)16/h2-8,10,17,21H,9H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyPBHLIYMUWBBELZ-QGZVFWFLSA-N
XLogP3.96
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 4614488
(5S)-3-(4-ethoxyphenyl)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 906675
(5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 851635
(5S)-5-(1H-indol-3-ylmethyl)-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 2615738
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40810198
(5R)-5-(1H-indol-3-ylmethyl)-3-[[4-[[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]imidazolidine-2,4-dione
CID 92535449
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135010401
(1R,3R,3aR,6aS)-5-(3,4-dimethylphenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40944591

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 7029271) is (5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one is Cc1cc(N2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=S)ccc1Cl.
What is the InChIKey of (5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PBHLIYMUWBBELZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-11-8-13(6-7-15(11)20)23-18(24)17(22-19(23)25)9-12-10-21-16-5-3-2-4-14(12)16/h2-8,10,17,21H,9H2,1H3,(H,22,25)/t17-/m1/s1.
What are the key properties of (5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 369.88 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 7029271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).