1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid

C28H28Cl2FN3O3S — CID 67058271

IUPAC1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid
SMILESCCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(F)c2)S1)C1(C(=O)O)CC1
InChIInChI=1S/C28H28Cl2FN3O3S/c1-5-33(28(12-13-28)25(36)37)24(35)22-21(15(2)3)34-23(16-6-11-19(30)20(31)14-16)27(4,32-26(34)38-22)17-7-9-18(29)10-8-17/h6-11,14-15,23H,5,12-13H2,1-4H3,(H,36,37)/t23-,27+/m1/s1
InChIKeyITXULGVWZPYRSC-KCWPFWIISA-N
MW576.52 g/mol
LogP6.84
Rot. Bonds7

About 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid

1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid (PubChem CID 67058271) has the molecular formula C28H28Cl2FN3O3S and a molecular weight of 576.52 g/mol. Its IUPAC name is 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid
PubChem CID67058271
Molecular FormulaC28H28Cl2FN3O3S
Molecular Weight576.52 g/mol
Exact Mass575.12
IUPAC Name1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid
SMILESCCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(F)c2)S1)C1(C(=O)O)CC1
InChIInChI=1S/C28H28Cl2FN3O3S/c1-5-33(28(12-13-28)25(36)37)24(35)22-21(15(2)3)34-23(16-6-11-19(30)20(31)14-16)27(4,32-26(34)38-22)17-7-9-18(29)10-8-17/h6-11,14-15,23H,5,12-13H2,1-4H3,(H,36,37)/t23-,27+/m1/s1
InChIKeyITXULGVWZPYRSC-KCWPFWIISA-N
XLogP6.84
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid (CID 67058271) is 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid is CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(F)c2)S1)C1(C(=O)O)CC1.
What is the InChIKey of 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid?
The InChIKey is ITXULGVWZPYRSC-KCWPFWIISA-N. The full InChI is InChI=1S/C28H28Cl2FN3O3S/c1-5-33(28(12-13-28)25(36)37)24(35)22-21(15(2)3)34-23(16-6-11-19(30)20(31)14-16)27(4,32-26(34)38-22)17-7-9-18(29)10-8-17/h6-11,14-15,23H,5,12-13H2,1-4H3,(H,36,37)/t23-,27+/m1/s1.
What are the key properties of 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid?
1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid has a molecular weight of 576.52 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67058271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).