2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid

C21H22ClN3O3S — CID 143259370

IUPAC2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid
SMILESCCN(CC1=CC=C(C(=O)NCC(=O)O)CC1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C21H22ClN3O3S/c1-2-25(21-24-18(13-29-21)16-5-3-4-6-17(16)22)12-14-7-9-15(10-8-14)20(28)23-11-19(26)27/h3-7,9,13H,2,8,10-12H2,1H3,(H,23,28)(H,26,27)
InChIKeyNXCDFJYQPRPXEB-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.14
Rot. Bonds8

About 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid

2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid (PubChem CID 143259370) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid
PubChem CID143259370
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid
SMILESCCN(CC1=CC=C(C(=O)NCC(=O)O)CC1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C21H22ClN3O3S/c1-2-25(21-24-18(13-29-21)16-5-3-4-6-17(16)22)12-14-7-9-15(10-8-14)20(28)23-11-19(26)27/h3-7,9,13H,2,8,10-12H2,1H3,(H,23,28)(H,26,27)
InChIKeyNXCDFJYQPRPXEB-UHFFFAOYSA-N
XLogP4.14
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid (CID 143259370) is 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid is CCN(CC1=CC=C(C(=O)NCC(=O)O)CC1)c1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid?
The InChIKey is NXCDFJYQPRPXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-2-25(21-24-18(13-29-21)16-5-3-4-6-17(16)22)12-14-7-9-15(10-8-14)20(28)23-11-19(26)27/h3-7,9,13H,2,8,10-12H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid?
2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid has a molecular weight of 431.95 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]cyclohexa-1,3-diene-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 143259370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).