5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide

C17H11BrN2OS2 — CID 3469949

IUPAC5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc(Br)s2)sc2ccc3ccccc3c21
InChIInChI=1S/C17H11BrN2OS2/c1-20-15-11-5-3-2-4-10(11)6-7-12(15)23-17(20)19-16(21)13-8-9-14(18)22-13/h2-9H,1H3/b19-17-
InChIKeyBVDSUYIKRJJKOB-ZPHPHTNESA-N
MW403.33 g/mol
LogP4.96
Rot. Bonds1

About 5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide

5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 3469949) has the molecular formula C17H11BrN2OS2 and a molecular weight of 403.33 g/mol. Its IUPAC name is 5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID3469949
Molecular FormulaC17H11BrN2OS2
Molecular Weight403.33 g/mol
Exact Mass401.95
IUPAC Name5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc(Br)s2)sc2ccc3ccccc3c21
InChIInChI=1S/C17H11BrN2OS2/c1-20-15-11-5-3-2-4-10(11)6-7-12(15)23-17(20)19-16(21)13-8-9-14(18)22-13/h2-9H,1H3/b19-17-
InChIKeyBVDSUYIKRJJKOB-ZPHPHTNESA-N
XLogP4.96
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 3469949) is 5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide is Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2ccc3ccccc3c21.
What is the InChIKey of 5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is BVDSUYIKRJJKOB-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H11BrN2OS2/c1-20-15-11-5-3-2-4-10(11)6-7-12(15)23-17(20)19-16(21)13-8-9-14(18)22-13/h2-9H,1H3/b19-17-.
What are the key properties of 5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide?
5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 403.33 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 3469949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).