(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid

C16H10ClN3O3S — CID 9038448

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1c(Cl)nc2sccn12)c1nc2ccccc2o1
InChIInChI=1S/C16H10ClN3O3S/c17-14-11(20-5-6-24-16(20)19-14)7-9(8-13(21)22)15-18-10-3-1-2-4-12(10)23-15/h1-7H,8H2,(H,21,22)/b9-7+
InChIKeyAHNHPCQHPPQXAX-VQHVLOKHSA-N
MW359.79 g/mol
LogP4.21
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid

(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid (PubChem CID 9038448) has the molecular formula C16H10ClN3O3S and a molecular weight of 359.79 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid
PubChem CID9038448
Molecular FormulaC16H10ClN3O3S
Molecular Weight359.79 g/mol
Exact Mass359.01
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1c(Cl)nc2sccn12)c1nc2ccccc2o1
InChIInChI=1S/C16H10ClN3O3S/c17-14-11(20-5-6-24-16(20)19-14)7-9(8-13(21)22)15-18-10-3-1-2-4-12(10)23-15/h1-7H,8H2,(H,21,22)/b9-7+
InChIKeyAHNHPCQHPPQXAX-VQHVLOKHSA-N
XLogP4.21
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
CID 7802637
(Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 74766407
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262
(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
CID 9038605
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)but-3-enoic acid
CID 9038559
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal
CID 79330598
5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
CID 136543079
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid
CID 43132250
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
CID 7504648
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid
CID 167819190
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 8861671

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid (CID 9038448) is (E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid is O=C(O)C/C(=C\c1c(Cl)nc2sccn12)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid?
The InChIKey is AHNHPCQHPPQXAX-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H10ClN3O3S/c17-14-11(20-5-6-24-16(20)19-14)7-9(8-13(21)22)15-18-10-3-1-2-4-12(10)23-15/h1-7H,8H2,(H,21,22)/b9-7+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid?
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid has a molecular weight of 359.79 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid is sourced from PubChem (CID 9038448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).