[5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone

C18H13ClN2O2S2 — CID 135672124

IUPAC[5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone
SMILESC/C(=N\c1ccc(Cl)cc1C(=O)c1ccccc1)c1sc(=S)[nH]c1O
InChIInChI=1S/C18H13ClN2O2S2/c1-10(16-17(23)21-18(24)25-16)20-14-8-7-12(19)9-13(14)15(22)11-5-3-2-4-6-11/h2-9,23H,1H3,(H,21,24)/b20-10+
InChIKeyRRLMMSQBAXACFJ-KEBDBYFISA-N
MW388.90 g/mol
LogP5.54
Rot. Bonds4

About [5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone

[5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone (PubChem CID 135672124) has the molecular formula C18H13ClN2O2S2 and a molecular weight of 388.90 g/mol. Its IUPAC name is [5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone
PubChem CID135672124
Molecular FormulaC18H13ClN2O2S2
Molecular Weight388.90 g/mol
Exact Mass388.01
IUPAC Name[5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone
SMILESC/C(=N\c1ccc(Cl)cc1C(=O)c1ccccc1)c1sc(=S)[nH]c1O
InChIInChI=1S/C18H13ClN2O2S2/c1-10(16-17(23)21-18(24)25-16)20-14-8-7-12(19)9-13(14)15(22)11-5-3-2-4-6-11/h2-9,23H,1H3,(H,21,24)/b20-10+
InChIKeyRRLMMSQBAXACFJ-KEBDBYFISA-N
XLogP5.54
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[5-chloro-2-[(3-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 23766024
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(4-chlorophenyl)-phenylmethanone;propan-2-one
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CID 2756600
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]benzamide
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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone (CID 135672124) is [5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone is C/C(=N\c1ccc(Cl)cc1C(=O)c1ccccc1)c1sc(=S)[nH]c1O.
What is the InChIKey of [5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone?
The InChIKey is RRLMMSQBAXACFJ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H13ClN2O2S2/c1-10(16-17(23)21-18(24)25-16)20-14-8-7-12(19)9-13(14)15(22)11-5-3-2-4-6-11/h2-9,23H,1H3,(H,21,24)/b20-10+.
What are the key properties of [5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone?
[5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone has a molecular weight of 388.90 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone is sourced from PubChem (CID 135672124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).