N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide

C18H16ClN3O3S2 — CID 3340646

IUPACN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(OC)cc3s2)cc1
InChIInChI=1S/C18H16ClN3O3S2/c1-3-25-11-6-4-10(5-7-11)16(23)21-17(26)22-18-20-13-8-12(19)14(24-2)9-15(13)27-18/h4-9H,3H2,1-2H3,(H2,20,21,22,23,26)
InChIKeyCZSBZUHKBXRQMB-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.48
Rot. Bonds5

About N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide

N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide (PubChem CID 3340646) has the molecular formula C18H16ClN3O3S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
PubChem CID3340646
Molecular FormulaC18H16ClN3O3S2
Molecular Weight421.93 g/mol
Exact Mass421.03
IUPAC NameN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(OC)cc3s2)cc1
InChIInChI=1S/C18H16ClN3O3S2/c1-3-25-11-6-4-10(5-7-11)16(23)21-17(26)22-18-20-13-8-12(19)14(24-2)9-15(13)27-18/h4-9H,3H2,1-2H3,(H2,20,21,22,23,26)
InChIKeyCZSBZUHKBXRQMB-UHFFFAOYSA-N
XLogP4.48
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 7543004
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313422
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 18854268
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4000752
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 1339348
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
CID 54785803
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide (CID 3340646) is N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(OC)cc3s2)cc1.
What is the InChIKey of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide?
The InChIKey is CZSBZUHKBXRQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S2/c1-3-25-11-6-4-10(5-7-11)16(23)21-17(26)22-18-20-13-8-12(19)14(24-2)9-15(13)27-18/h4-9H,3H2,1-2H3,(H2,20,21,22,23,26).
What are the key properties of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide?
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide has a molecular weight of 421.93 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 3340646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).