2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid

C20H22ClN3O4S — CID 56646057

IUPAC2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid
SMILESCC(C)N1C(=O)CCCN(c2nc(-c3ccccc3Cl)cs2)C(=O)[C@H]1CC(=O)O
InChIInChI=1S/C20H22ClN3O4S/c1-12(2)24-16(10-18(26)27)19(28)23(9-5-8-17(24)25)20-22-15(11-29-20)13-6-3-4-7-14(13)21/h3-4,6-7,11-12,16H,5,8-10H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyMEMLLINOKKYJKT-MRXNPFEDSA-N
MW435.93 g/mol
LogP3.67
Rot. Bonds5

About 2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid

2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid (PubChem CID 56646057) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is 2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid
PubChem CID56646057
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid
SMILESCC(C)N1C(=O)CCCN(c2nc(-c3ccccc3Cl)cs2)C(=O)[C@H]1CC(=O)O
InChIInChI=1S/C20H22ClN3O4S/c1-12(2)24-16(10-18(26)27)19(28)23(9-5-8-17(24)25)20-22-15(11-29-20)13-6-3-4-7-14(13)21/h3-4,6-7,11-12,16H,5,8-10H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyMEMLLINOKKYJKT-MRXNPFEDSA-N
XLogP3.67
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid (CID 56646057) is 2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid is CC(C)N1C(=O)CCCN(c2nc(-c3ccccc3Cl)cs2)C(=O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid?
The InChIKey is MEMLLINOKKYJKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-12(2)24-16(10-18(26)27)19(28)23(9-5-8-17(24)25)20-22-15(11-29-20)13-6-3-4-7-14(13)21/h3-4,6-7,11-12,16H,5,8-10H2,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of 2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid?
2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid has a molecular weight of 435.93 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,8-dioxo-1-propan-2-yl-1,4-diazocan-2-yl]acetic acid is sourced from PubChem (CID 56646057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).