N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide

C18H16BrN3O2S2 — CID 60571266

IUPACN-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc2nc(NC(=O)CSCC(=O)Nc3cccc(Br)c3)sc2c1
InChIInChI=1S/C18H16BrN3O2S2/c1-11-5-6-14-15(7-11)26-18(21-14)22-17(24)10-25-9-16(23)20-13-4-2-3-12(19)8-13/h2-8H,9-10H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyDTFMZRRRBGTBCQ-UHFFFAOYSA-N
MW450.38 g/mol
LogP4.68
Rot. Bonds6

About N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide

N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 60571266) has the molecular formula C18H16BrN3O2S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
PubChem CID60571266
Molecular FormulaC18H16BrN3O2S2
Molecular Weight450.38 g/mol
Exact Mass448.99
IUPAC NameN-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc2nc(NC(=O)CSCC(=O)Nc3cccc(Br)c3)sc2c1
InChIInChI=1S/C18H16BrN3O2S2/c1-11-5-6-14-15(7-11)26-18(21-14)22-17(24)10-25-9-16(23)20-13-4-2-3-12(19)8-13/h2-8H,9-10H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyDTFMZRRRBGTBCQ-UHFFFAOYSA-N
XLogP4.68
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16545610
N-(6-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylsulfanylacetamide
CID 9457701
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16898642
N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289861
2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898507
2-(3-acetamidophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18870050
(E)-3-(3-bromophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7919941
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4239700
3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18912871
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
CID 43952170
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide (CID 60571266) is N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide is Cc1ccc2nc(NC(=O)CSCC(=O)Nc3cccc(Br)c3)sc2c1.
What is the InChIKey of N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is DTFMZRRRBGTBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S2/c1-11-5-6-14-15(7-11)26-18(21-14)22-17(24)10-25-9-16(23)20-13-4-2-3-12(19)8-13/h2-8H,9-10H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide?
N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 450.38 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 60571266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).