3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol

C14H12ClN3O2S2 — CID 170949549

IUPAC3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol
SMILESOC1(c2ncc(SNc3cccc4c(Cl)c[nH]c34)s2)COC1
InChIInChI=1S/C14H12ClN3O2S2/c15-9-4-16-12-8(9)2-1-3-10(12)18-22-11-5-17-13(21-11)14(19)6-20-7-14/h1-5,16,18-19H,6-7H2
InChIKeyAHHRTYWKXDAHHK-UHFFFAOYSA-N
MW353.86 g/mol
LogP3.61
Rot. Bonds4

About 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol

3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol (PubChem CID 170949549) has the molecular formula C14H12ClN3O2S2 and a molecular weight of 353.86 g/mol. Its IUPAC name is 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol.

Molecular Properties

Compound Name3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol
PubChem CID170949549
Molecular FormulaC14H12ClN3O2S2
Molecular Weight353.86 g/mol
Exact Mass353.01
IUPAC Name3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol
SMILESOC1(c2ncc(SNc3cccc4c(Cl)c[nH]c34)s2)COC1
InChIInChI=1S/C14H12ClN3O2S2/c15-9-4-16-12-8(9)2-1-3-10(12)18-22-11-5-17-13(21-11)14(19)6-20-7-14/h1-5,16,18-19H,6-7H2
InChIKeyAHHRTYWKXDAHHK-UHFFFAOYSA-N
XLogP3.61
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol with MolForge

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Related Compounds

3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane
CID 177228555
3-chloro-N-[(2-ethyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine;ethane
CID 177228565
4-[(3-chloro-1H-indol-7-yl)amino]sulfanylbenzenesulfonamide
CID 169181732
7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949823
N-(3-chloro-1H-indol-7-yl)-1,2-thiazole-4-sulfonamide
CID 171055487
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1H-indol-7-amine
CID 168580069
2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile
CID 170949403
3-chloro-7-[[4-(sulfamoylamino)phenyl]sulfamoylamino]-1H-indole
CID 67079891
N-[(3-chloro-1H-indol-7-yl)methyl]hydroxylamine
CID 117286523
1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea
CID 25158428
3,4-dichloro-N-[(2-cyclopropyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine
CID 170949399
N-(3-chloro-1H-indol-7-yl)benzenesulfinamide
CID 156886329

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol?
The IUPAC name of 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol (CID 170949549) is 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol.
What is the SMILES notation for 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol?
The canonical SMILES for 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol is OC1(c2ncc(SNc3cccc4c(Cl)c[nH]c34)s2)COC1.
What is the InChIKey of 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol?
The InChIKey is AHHRTYWKXDAHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S2/c15-9-4-16-12-8(9)2-1-3-10(12)18-22-11-5-17-13(21-11)14(19)6-20-7-14/h1-5,16,18-19H,6-7H2.
What are the key properties of 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol?
3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol has a molecular weight of 353.86 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol is sourced from PubChem (CID 170949549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).