2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid

C17H17ClN2O3S — CID 71537014

IUPAC2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C17H17ClN2O3S/c18-12-6-4-5-11(9-12)16(23)19-17-20(10-15(21)22)13-7-2-1-3-8-14(13)24-17/h4-6,9H,1-3,7-8,10H2,(H,21,22)/b19-17-
InChIKeyUMBJOONCAGUAPO-ZPHPHTNESA-N
MW364.85 g/mol
LogP3.30
Rot. Bonds3

About 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid

2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid (PubChem CID 71537014) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid
PubChem CID71537014
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C17H17ClN2O3S/c18-12-6-4-5-11(9-12)16(23)19-17-20(10-15(21)22)13-7-2-1-3-8-14(13)24-17/h4-6,9H,1-3,7-8,10H2,(H,21,22)/b19-17-
InChIKeyUMBJOONCAGUAPO-ZPHPHTNESA-N
XLogP3.30
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid (CID 71537014) is 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid is O=C(O)Cn1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCCC2.
What is the InChIKey of 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid?
The InChIKey is UMBJOONCAGUAPO-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c18-12-6-4-5-11(9-12)16(23)19-17-20(10-15(21)22)13-7-2-1-3-8-14(13)24-17/h4-6,9H,1-3,7-8,10H2,(H,21,22)/b19-17-.
What are the key properties of 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid?
2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid has a molecular weight of 364.85 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid is sourced from PubChem (CID 71537014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).