N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide

C24H21N3O2S2 — CID 4283032

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C24H21N3O2S2/c1-2-29-19-7-5-6-18(14-19)22(28)27-24(30)25-15-16-10-12-17(13-11-16)23-26-20-8-3-4-9-21(20)31-23/h3-14H,2,15H2,1H3,(H2,25,27,28,30)
InChIKeyFGXNBNGDMNXOND-UHFFFAOYSA-N
MW447.59 g/mol
LogP5.17
Rot. Bonds6

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide (PubChem CID 4283032) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
PubChem CID4283032
Molecular FormulaC24H21N3O2S2
Molecular Weight447.59 g/mol
Exact Mass447.11
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C24H21N3O2S2/c1-2-29-19-7-5-6-18(14-19)22(28)27-24(30)25-15-16-10-12-17(13-11-16)23-26-20-8-3-4-9-21(20)31-23/h3-14H,2,15H2,1H3,(H2,25,27,28,30)
InChIKeyFGXNBNGDMNXOND-UHFFFAOYSA-N
XLogP5.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.17
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-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 5032546
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide
CID 3951391
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
CID 17104281
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
CID 17114762
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide
CID 4044248
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 5202465
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 1339505
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-methylbutanamide
CID 3499117
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)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide
CID 3908828

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide (CID 4283032) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide?
The InChIKey is FGXNBNGDMNXOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S2/c1-2-29-19-7-5-6-18(14-19)22(28)27-24(30)25-15-16-10-12-17(13-11-16)23-26-20-8-3-4-9-21(20)31-23/h3-14H,2,15H2,1H3,(H2,25,27,28,30).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide has a molecular weight of 447.59 g/mol, XLogP of 5.17, 6 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)phenyl]methylcarbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 4283032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).