4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole

C19H15N4O5S2- — CID 175564360

IUPAC4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole
SMILESCOc1cc(C(=O)O)ccc1N(c1csc(-c2cccc3cnn(C)c23)n1)S(=O)[O-]
InChIInChI=1S/C19H16N4O5S2/c1-22-17-12(9-20-22)4-3-5-13(17)18-21-16(10-29-18)23(30(26)27)14-7-6-11(19(24)25)8-15(14)28-2/h3-10H,1-2H3,(H,24,25)(H,26,27)/p-1
InChIKeyZTYWIEVMTQXIJJ-UHFFFAOYSA-M
MW443.49 g/mol
LogP3.34
Rot. Bonds6

About 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole

4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole (PubChem CID 175564360) has the molecular formula C19H15N4O5S2- and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole
PubChem CID175564360
Molecular FormulaC19H15N4O5S2-
Molecular Weight443.49 g/mol
Exact Mass443.05
IUPAC Name4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole
SMILESCOc1cc(C(=O)O)ccc1N(c1csc(-c2cccc3cnn(C)c23)n1)S(=O)[O-]
InChIInChI=1S/C19H16N4O5S2/c1-22-17-12(9-20-22)4-3-5-13(17)18-21-16(10-29-18)23(30(26)27)14-7-6-11(19(24)25)8-15(14)28-2/h3-10H,1-2H3,(H,24,25)(H,26,27)/p-1
InChIKeyZTYWIEVMTQXIJJ-UHFFFAOYSA-M
XLogP3.34
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole?
The IUPAC name of 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole (CID 175564360) is 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole.
What is the SMILES notation for 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole?
The canonical SMILES for 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole is COc1cc(C(=O)O)ccc1N(c1csc(-c2cccc3cnn(C)c23)n1)S(=O)[O-].
What is the InChIKey of 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole?
The InChIKey is ZTYWIEVMTQXIJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N4O5S2/c1-22-17-12(9-20-22)4-3-5-13(17)18-21-16(10-29-18)23(30(26)27)14-7-6-11(19(24)25)8-15(14)28-2/h3-10H,1-2H3,(H,24,25)(H,26,27)/p-1.
What are the key properties of 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole?
4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole has a molecular weight of 443.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole is sourced from PubChem (CID 175564360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).