methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C23H21N3O2S — CID 144533507

IUPACmethyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCNc1c(C)nsc1-c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1C#N
InChIInChI=1S/C23H21N3O2S/c1-14-20(25-2)21(29-26-14)19-9-6-16(12-17(19)13-24)15-4-7-18(8-5-15)23(10-11-23)22(27)28-3/h4-9,12,25H,10-11H2,1-3H3
InChIKeyMKEAWAFUIHCOEA-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.90
Rot. Bonds5

About methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 144533507) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID144533507
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Namemethyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCNc1c(C)nsc1-c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1C#N
InChIInChI=1S/C23H21N3O2S/c1-14-20(25-2)21(29-26-14)19-9-6-16(12-17(19)13-24)15-4-7-18(8-5-15)23(10-11-23)22(27)28-3/h4-9,12,25H,10-11H2,1-3H3
InChIKeyMKEAWAFUIHCOEA-UHFFFAOYSA-N
XLogP4.90
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 144533507) is methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CNc1c(C)nsc1-c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1C#N.
What is the InChIKey of methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is MKEAWAFUIHCOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-14-20(25-2)21(29-26-14)19-9-6-16(12-17(19)13-24)15-4-7-18(8-5-15)23(10-11-23)22(27)28-3/h4-9,12,25H,10-11H2,1-3H3.
What are the key properties of methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 403.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144533507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).