N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide

C26H18ClN3O2S2 — CID 17114771

IUPACN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C26H18ClN3O2S2/c1-15-14-17(25-28-20-4-2-3-5-23(20)34-25)8-11-19(15)29-26(33)30-24(31)22-13-12-21(32-22)16-6-9-18(27)10-7-16/h2-14H,1H3,(H2,29,30,31,33)
InChIKeyCACHEIGLFQYAFK-UHFFFAOYSA-N
MW504.04 g/mol
LogP7.31
Rot. Bonds4

About N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide

N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 17114771) has the molecular formula C26H18ClN3O2S2 and a molecular weight of 504.04 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
PubChem CID17114771
Molecular FormulaC26H18ClN3O2S2
Molecular Weight504.04 g/mol
Exact Mass503.05
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C26H18ClN3O2S2/c1-15-14-17(25-28-20-4-2-3-5-23(20)34-25)8-11-19(15)29-26(33)30-24(31)22-13-12-21(32-22)16-6-9-18(27)10-7-16/h2-14H,1H3,(H2,29,30,31,33)
InChIKeyCACHEIGLFQYAFK-UHFFFAOYSA-N
XLogP7.31
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.04
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17316068
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4211759
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17116671
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316137
(E)-N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316291
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 3965366
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316324
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316302
5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17114865
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17104261
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 17114771) is N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The InChIKey is CACHEIGLFQYAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O2S2/c1-15-14-17(25-28-20-4-2-3-5-23(20)34-25)8-11-19(15)29-26(33)30-24(31)22-13-12-21(32-22)16-6-9-18(27)10-7-16/h2-14H,1H3,(H2,29,30,31,33).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 504.04 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17114771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).