N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide

C14H16BrN3O2S2 — CID 155746879

IUPACN-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide
SMILESCC(C)(C)NS(=O)c1cc(NC=O)ccc1-c1cnc(Br)s1
InChIInChI=1S/C14H16BrN3O2S2/c1-14(2,3)18-22(20)12-6-9(17-8-19)4-5-10(12)11-7-16-13(15)21-11/h4-8,18H,1-3H3,(H,17,19)
InChIKeyWSFRIHGBHSGZFP-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.55
Rot. Bonds5

About N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide

N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide (PubChem CID 155746879) has the molecular formula C14H16BrN3O2S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide.

Molecular Properties

Compound NameN-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide
PubChem CID155746879
Molecular FormulaC14H16BrN3O2S2
Molecular Weight402.34 g/mol
Exact Mass400.99
IUPAC NameN-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide
SMILESCC(C)(C)NS(=O)c1cc(NC=O)ccc1-c1cnc(Br)s1
InChIInChI=1S/C14H16BrN3O2S2/c1-14(2,3)18-22(20)12-6-9(17-8-19)4-5-10(12)11-7-16-13(15)21-11/h4-8,18H,1-3H3,(H,17,19)
InChIKeyWSFRIHGBHSGZFP-UHFFFAOYSA-N
XLogP3.55
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide?
The IUPAC name of N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide (CID 155746879) is N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide.
What is the SMILES notation for N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide?
The canonical SMILES for N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide is CC(C)(C)NS(=O)c1cc(NC=O)ccc1-c1cnc(Br)s1.
What is the InChIKey of N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide?
The InChIKey is WSFRIHGBHSGZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S2/c1-14(2,3)18-22(20)12-6-9(17-8-19)4-5-10(12)11-7-16-13(15)21-11/h4-8,18H,1-3H3,(H,17,19).
What are the key properties of N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide?
N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide has a molecular weight of 402.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-1,3-thiazol-5-yl)-3-tert-butylsulfinamoylphenyl]formamide is sourced from PubChem (CID 155746879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).