2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C19H17ClN4O2S2 — CID 4685074

IUPAC2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccccc1Cl
InChIInChI=1S/C19H17ClN4O2S2/c20-14-4-2-1-3-13(14)17(25)22-18(27)23-19-21-15-6-5-12(11-16(15)28-19)24-7-9-26-10-8-24/h1-6,11H,7-10H2,(H2,21,22,23,25,27)
InChIKeyQVRFCFVEVKSVJI-UHFFFAOYSA-N
MW432.96 g/mol
LogP3.91
Rot. Bonds3

About 2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 4685074) has the molecular formula C19H17ClN4O2S2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID4685074
Molecular FormulaC19H17ClN4O2S2
Molecular Weight432.96 g/mol
Exact Mass432.05
IUPAC Name2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccccc1Cl
InChIInChI=1S/C19H17ClN4O2S2/c20-14-4-2-1-3-13(14)17(25)22-18(27)23-19-21-15-6-5-12(11-16(15)28-19)24-7-9-26-10-8-24/h1-6,11H,7-10H2,(H2,21,22,23,25,27)
InChIKeyQVRFCFVEVKSVJI-UHFFFAOYSA-N
XLogP3.91
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 53.91
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

2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5213183
5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3941772
2,4-dichloro-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide
CID 40613036
4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3542044
N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4275001
4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4000752
2-chloro-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 17244599
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 40613052
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylbenzamide
CID 40606717
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-propan-2-yloxybenzamide
CID 40604029
2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1391844

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 4685074) is 2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is QVRFCFVEVKSVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S2/c20-14-4-2-1-3-13(14)17(25)22-18(27)23-19-21-15-6-5-12(11-16(15)28-19)24-7-9-26-10-8-24/h1-6,11H,7-10H2,(H2,21,22,23,25,27).
What are the key properties of 2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 432.96 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 4685074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).