4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide

C18H18FN3O3S2 — CID 3305271

IUPAC4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(F)ccc21
InChIInChI=1S/C18H18FN3O3S2/c1-4-22-15-10-7-13(19)11-16(15)26-18(22)20-17(23)12-5-8-14(9-6-12)27(24,25)21(2)3/h5-11H,4H2,1-3H3/b20-18-
InChIKeyBFKCWCPNBGJCSJ-ZZEZOPTASA-N
MW407.49 g/mol
LogP2.85
Rot. Bonds4

About 4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide

4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3305271) has the molecular formula C18H18FN3O3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3305271
Molecular FormulaC18H18FN3O3S2
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC Name4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(F)ccc21
InChIInChI=1S/C18H18FN3O3S2/c1-4-22-15-10-7-13(19)11-16(15)26-18(22)20-17(23)12-5-8-14(9-6-12)27(24,25)21(2)3/h5-11H,4H2,1-3H3/b20-18-
InChIKeyBFKCWCPNBGJCSJ-ZZEZOPTASA-N
XLogP2.85
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-N-(3-(4-aminosulfonylphenyl)-4-methylthiazol-2(3H)-ylidene)-3-fluorobenzamide (3h)
CID 118987403
N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 155569209
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4362464
(Z)-N-(6-acetamido-3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-(N-butyl-N-methylsulfamoyl)benzamide
CID 2159246
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
CID 2453776
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 3414203
(Z)-N-(6-acetamido-3-allylbenzo[d]thiazol-2(3H)-ylidene)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 4167927
(Z)-N-(3-allyl-6-sulfamoylbenzo[d]thiazol-2(3H)-ylidene)-4-((3,4-dihydroquinolin-1(2H)-yl)sulfonyl)benzamide
CID 4292700
(Z)-N-(3-(2-methoxyethyl)-6-sulfamoylbenzo[d]thiazol-2(3H)-ylidene)-4-(morpholinosulfonyl)benzamide
CID 4348576
(Z)-N-(3-(2-ethoxyethyl)-6-sulfamoylbenzo[d]thiazol-2(3H)-ylidene)-4-(morpholinosulfonyl)benzamide
CID 4377057
(Z)-N-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-(piperidin-1-ylsulfonyl)benzamide
CID 5090868
3-[(3-benzoyl-5-methyl-1,3-thiazolidin-2-ylidene)amino]-N,N-dimethylbenzenesulfonamide
CID 15945361

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide (CID 3305271) is 4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(F)ccc21.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is BFKCWCPNBGJCSJ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H18FN3O3S2/c1-4-22-15-10-7-13(19)11-16(15)26-18(22)20-17(23)12-5-8-14(9-6-12)27(24,25)21(2)3/h5-11H,4H2,1-3H3/b20-18-.
What are the key properties of 4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 407.49 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3305271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).