2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid

C19H15N5O3S2 — CID 166028229

IUPAC2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESNN(c1ccc2c(c1)OCCN2c1nc(C(=O)O)cs1)c1nc2ccccc2s1
InChIInChI=1S/C19H15N5O3S2/c20-24(19-21-12-3-1-2-4-16(12)29-19)11-5-6-14-15(9-11)27-8-7-23(14)18-22-13(10-28-18)17(25)26/h1-6,9-10H,7-8,20H2,(H,25,26)
InChIKeySKXMUJNKXJVSAQ-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.99
Rot. Bonds4

About 2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid

2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166028229) has the molecular formula C19H15N5O3S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID166028229
Molecular FormulaC19H15N5O3S2
Molecular Weight425.50 g/mol
Exact Mass425.06
IUPAC Name2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESNN(c1ccc2c(c1)OCCN2c1nc(C(=O)O)cs1)c1nc2ccccc2s1
InChIInChI=1S/C19H15N5O3S2/c20-24(19-21-12-3-1-2-4-16(12)29-19)11-5-6-14-15(9-11)27-8-7-23(14)18-22-13(10-28-18)17(25)26/h1-6,9-10H,7-8,20H2,(H,25,26)
InChIKeySKXMUJNKXJVSAQ-UHFFFAOYSA-N
XLogP3.99
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 166028221
2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid
CID 155593880
2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 104528113
2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568097
methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
CID 77174878
1-(1,3-benzothiazol-2-yl)-1-phenylurea;dihydrochloride
CID 175170156
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18193246
ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate
CID 80569082
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 51923609
2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
CID 155593013
4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
CID 90605476
N-(1,3-benzothiazol-2-yl)-N-methyloxane-4-carboxamide
CID 34256873

Frequently Asked Questions

What is the IUPAC name of 2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid (CID 166028229) is 2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid is NN(c1ccc2c(c1)OCCN2c1nc(C(=O)O)cs1)c1nc2ccccc2s1.
What is the InChIKey of 2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SKXMUJNKXJVSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S2/c20-24(19-21-12-3-1-2-4-16(12)29-19)11-5-6-14-15(9-11)27-8-7-23(14)18-22-13(10-28-18)17(25)26/h1-6,9-10H,7-8,20H2,(H,25,26).
What are the key properties of 2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 425.50 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166028229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).