6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

C17H16ClN7O2S2 — CID 45483622

IUPAC6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)/C(=N/NC1=NCCN1)CC2)c1c(Cl)nc2sccn12
InChIInChI=1S/C17H16ClN7O2S2/c18-14-15(25-7-8-28-17(25)21-14)29(26,27)24-11-3-1-10-2-4-13(12(10)9-11)22-23-16-19-5-6-20-16/h1,3,7-9,24H,2,4-6H2,(H2,19,20,23)/b22-13+
InChIKeyAIZSVQXXMKTPQP-LPYMAVHISA-N
MW449.95 g/mol
LogP2.05
Rot. Bonds4

About 6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide (PubChem CID 45483622) has the molecular formula C17H16ClN7O2S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is 6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
PubChem CID45483622
Molecular FormulaC17H16ClN7O2S2
Molecular Weight449.95 g/mol
Exact Mass449.05
IUPAC Name6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)/C(=N/NC1=NCCN1)CC2)c1c(Cl)nc2sccn12
InChIInChI=1S/C17H16ClN7O2S2/c18-14-15(25-7-8-28-17(25)21-14)29(26,27)24-11-3-1-10-2-4-13(12(10)9-11)22-23-16-19-5-6-20-16/h1,3,7-9,24H,2,4-6H2,(H2,19,20,23)/b22-13+
InChIKeyAIZSVQXXMKTPQP-LPYMAVHISA-N
XLogP2.05
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The IUPAC name of 6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide (CID 45483622) is 6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide is O=S(=O)(Nc1ccc2c(c1)/C(=N/NC1=NCCN1)CC2)c1c(Cl)nc2sccn12.
What is the InChIKey of 6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The InChIKey is AIZSVQXXMKTPQP-LPYMAVHISA-N. The full InChI is InChI=1S/C17H16ClN7O2S2/c18-14-15(25-7-8-28-17(25)21-14)29(26,27)24-11-3-1-10-2-4-13(12(10)9-11)22-23-16-19-5-6-20-16/h1,3,7-9,24H,2,4-6H2,(H2,19,20,23)/b22-13+.
What are the key properties of 6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide has a molecular weight of 449.95 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide is sourced from PubChem (CID 45483622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).