8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid

C16H14N4O2S2 — CID 163919450

IUPAC8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid
SMILESO=C(O)C1NC2=C(S1)c1nc(Nc3cccc(S)c3)ncc1CC2
InChIInChI=1S/C16H14N4O2S2/c21-15(22)14-19-11-5-4-8-7-17-16(20-12(8)13(11)24-14)18-9-2-1-3-10(23)6-9/h1-3,6-7,14,19,23H,4-5H2,(H,21,22)(H,17,18,20)
InChIKeyQZDNZYRJBWKNER-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.87
Rot. Bonds3

About 8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid

8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid (PubChem CID 163919450) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid
PubChem CID163919450
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid
SMILESO=C(O)C1NC2=C(S1)c1nc(Nc3cccc(S)c3)ncc1CC2
InChIInChI=1S/C16H14N4O2S2/c21-15(22)14-19-11-5-4-8-7-17-16(20-12(8)13(11)24-14)18-9-2-1-3-10(23)6-9/h1-3,6-7,14,19,23H,4-5H2,(H,21,22)(H,17,18,20)
InChIKeyQZDNZYRJBWKNER-UHFFFAOYSA-N
XLogP2.87
TPSA87.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-methyl-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
CID 163480567
piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol
CID 143037354
2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol
CID 145026963
N-(3,5-dimethylphenyl)-2-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
CID 143037319
3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
CID 89125799
8-(3-acetamidoanilino)-N,N-dimethyl-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 59262940
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)phenol
CID 59262900
N,N-dimethyl-8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 59262738
N,N-dimethyl-8-[3-(2-oxopropyl)anilino]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 158478356
[8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone
CID 89125840
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
CID 11405920
N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686034

Frequently Asked Questions

What is the IUPAC name of 8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid?
The IUPAC name of 8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid (CID 163919450) is 8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid.
What is the SMILES notation for 8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid?
The canonical SMILES for 8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid is O=C(O)C1NC2=C(S1)c1nc(Nc3cccc(S)c3)ncc1CC2.
What is the InChIKey of 8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid?
The InChIKey is QZDNZYRJBWKNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c21-15(22)14-19-11-5-4-8-7-17-16(20-12(8)13(11)24-14)18-9-2-1-3-10(23)6-9/h1-3,6-7,14,19,23H,4-5H2,(H,21,22)(H,17,18,20).
What are the key properties of 8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid?
8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid has a molecular weight of 358.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-sulfanylanilino)-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid is sourced from PubChem (CID 163919450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).