(1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C18H15Cl2N2O3S- — CID 18555815

IUPAC(1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C18H16Cl2N2O3S/c19-11-4-3-8(6-12(11)20)13-7-26-18(21-13)22-16(23)14-9-1-2-10(5-9)15(14)17(24)25/h3-4,6-7,9-10,14-15H,1-2,5H2,(H,24,25)(H,21,22,23)/p-1/t9-,10-,14+,15-/m0/s1
InChIKeyQWAQYPGQLGNARW-MISXLKTNSA-M
MW410.30 g/mol
LogP3.47
Rot. Bonds4

About (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18555815) has the molecular formula C18H15Cl2N2O3S- and a molecular weight of 410.30 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18555815
Molecular FormulaC18H15Cl2N2O3S-
Molecular Weight410.30 g/mol
Exact Mass409.02
IUPAC Name(1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C18H16Cl2N2O3S/c19-11-4-3-8(6-12(11)20)13-7-26-18(21-13)22-16(23)14-9-1-2-10(5-9)15(14)17(24)25/h3-4,6-7,9-10,14-15H,1-2,5H2,(H,24,25)(H,21,22,23)/p-1/t9-,10-,14+,15-/m0/s1
InChIKeyQWAQYPGQLGNARW-MISXLKTNSA-M
XLogP3.47
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3S,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27524683
(1S,2S,3S,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18555818
(1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11880550
(1R,2R,3R,4S)-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223499
(1S,2R,3R,4S)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723247
(1R,2R,3S,4S)-3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 26779366
6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3451390
(1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124763901
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 4622509
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
2-N,5-N-bis[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 5121730
N-[4-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 3880487

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18555815) is (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QWAQYPGQLGNARW-MISXLKTNSA-M. The full InChI is InChI=1S/C18H16Cl2N2O3S/c19-11-4-3-8(6-12(11)20)13-7-26-18(21-13)22-16(23)14-9-1-2-10(5-9)15(14)17(24)25/h3-4,6-7,9-10,14-15H,1-2,5H2,(H,24,25)(H,21,22,23)/p-1/t9-,10-,14+,15-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 410.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18555815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).