6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C25H22N2O4S — CID 144672206

IUPAC6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCc1nsc(C#Cc2ccc3c(c2)CCC(C(=O)O)C3)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H22N2O4S/c1-16-23(26-25(30)31-15-18-5-3-2-4-6-18)22(32-27-16)12-8-17-7-9-20-14-21(24(28)29)11-10-19(20)13-17/h2-7,9,13,21H,10-11,14-15H2,1H3,(H,26,30)(H,28,29)
InChIKeyZFWWOBFCXICWSG-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.79
Rot. Bonds4

About 6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 144672206) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID144672206
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCc1nsc(C#Cc2ccc3c(c2)CCC(C(=O)O)C3)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H22N2O4S/c1-16-23(26-25(30)31-15-18-5-3-2-4-6-18)22(32-27-16)12-8-17-7-9-20-14-21(24(28)29)11-10-19(20)13-17/h2-7,9,13,21H,10-11,14-15H2,1H3,(H,26,30)(H,28,29)
InChIKeyZFWWOBFCXICWSG-UHFFFAOYSA-N
XLogP4.79
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 144672206) is 6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is Cc1nsc(C#Cc2ccc3c(c2)CCC(C(=O)O)C3)c1NC(=O)OCc1ccccc1.
What is the InChIKey of 6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is ZFWWOBFCXICWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-16-23(26-25(30)31-15-18-5-3-2-4-6-18)22(32-27-16)12-8-17-7-9-20-14-21(24(28)29)11-10-19(20)13-17/h2-7,9,13,21H,10-11,14-15H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 446.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 144672206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).