2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile

C23H21ClN2O2S — CID 10159427

IUPAC2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile
SMILESCOc1cc(Cl)c(-c2nc(C3(c4ccccc4OCC#N)CC3)sc2C)cc1C
InChIInChI=1S/C23H21ClN2O2S/c1-14-12-16(18(24)13-20(14)27-3)21-15(2)29-22(26-21)23(8-9-23)17-6-4-5-7-19(17)28-11-10-25/h4-7,12-13H,8-9,11H2,1-3H3
InChIKeyCAQBJRPBYDVBIV-UHFFFAOYSA-N
MW424.95 g/mol
LogP6.07
Rot. Bonds6

About 2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile

2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile (PubChem CID 10159427) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is 2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile
PubChem CID10159427
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC Name2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile
SMILESCOc1cc(Cl)c(-c2nc(C3(c4ccccc4OCC#N)CC3)sc2C)cc1C
InChIInChI=1S/C23H21ClN2O2S/c1-14-12-16(18(24)13-20(14)27-3)21-15(2)29-22(26-21)23(8-9-23)17-6-4-5-7-19(17)28-11-10-25/h4-7,12-13H,8-9,11H2,1-3H3
InChIKeyCAQBJRPBYDVBIV-UHFFFAOYSA-N
XLogP6.07
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile (CID 10159427) is 2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile is COc1cc(Cl)c(-c2nc(C3(c4ccccc4OCC#N)CC3)sc2C)cc1C.
What is the InChIKey of 2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile?
The InChIKey is CAQBJRPBYDVBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-14-12-16(18(24)13-20(14)27-3)21-15(2)29-22(26-21)23(8-9-23)17-6-4-5-7-19(17)28-11-10-25/h4-7,12-13H,8-9,11H2,1-3H3.
What are the key properties of 2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile?
2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile has a molecular weight of 424.95 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]cyclopropyl]phenoxy]acetonitrile is sourced from PubChem (CID 10159427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).