2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile

C30H22ClN2O2PS2 — CID 56730312

IUPAC2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile
SMILESCc1ccc(S(=O)(=O)c2nc(C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)sc2Cl)cc1
InChIInChI=1S/C30H22ClN2O2PS2/c1-22-17-19-26(20-18-22)38(34,35)30-28(31)37-29(33-30)27(21-32)36(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3
InChIKeyKXHFVQCGUBDXSL-UHFFFAOYSA-N
MW573.08 g/mol
LogP5.98
Rot. Bonds6

About 2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile

2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile (PubChem CID 56730312) has the molecular formula C30H22ClN2O2PS2 and a molecular weight of 573.08 g/mol. Its IUPAC name is 2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile.

Molecular Properties

Compound Name2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile
PubChem CID56730312
Molecular FormulaC30H22ClN2O2PS2
Molecular Weight573.08 g/mol
Exact Mass572.05
IUPAC Name2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile
SMILESCc1ccc(S(=O)(=O)c2nc(C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)sc2Cl)cc1
InChIInChI=1S/C30H22ClN2O2PS2/c1-22-17-19-26(20-18-22)38(34,35)30-28(31)37-29(33-30)27(21-32)36(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3
InChIKeyKXHFVQCGUBDXSL-UHFFFAOYSA-N
XLogP5.98
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.08
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
CID 11337935
5-chloro-N-methyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
CID 7424870
5-chloro-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)sulfonyl-1,3-thiazole
CID 45495724
[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate
CID 51602906
5-chloro-2-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole
CID 2107753
6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid
CID 97032799
N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
CID 135000474
2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1297782
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole
CID 2107752
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile?
The IUPAC name of 2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile (CID 56730312) is 2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile.
What is the SMILES notation for 2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile?
The canonical SMILES for 2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile is Cc1ccc(S(=O)(=O)c2nc(C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)sc2Cl)cc1.
What is the InChIKey of 2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile?
The InChIKey is KXHFVQCGUBDXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN2O2PS2/c1-22-17-19-26(20-18-22)38(34,35)30-28(31)37-29(33-30)27(21-32)36(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3.
What are the key properties of 2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile?
2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile has a molecular weight of 573.08 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2-(triphenyl-λ5-phosphanylidene)acetonitrile is sourced from PubChem (CID 56730312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).