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

C20H19ClN4O3S2 — CID 3941772

IUPAC5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1
InChIInChI=1S/C20H19ClN4O3S2/c1-27-16-5-2-12(21)10-14(16)18(26)23-19(29)24-20-22-15-4-3-13(11-17(15)30-20)25-6-8-28-9-7-25/h2-5,10-11H,6-9H2,1H3,(H2,22,23,24,26,29)
InChIKeyBBADBYAEQQTMKD-UHFFFAOYSA-N
MW462.98 g/mol
LogP3.92
Rot. Bonds4

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

5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 3941772) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID3941772
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1
InChIInChI=1S/C20H19ClN4O3S2/c1-27-16-5-2-12(21)10-14(16)18(26)23-19(29)24-20-22-15-4-3-13(11-17(15)30-20)25-6-8-28-9-7-25/h2-5,10-11H,6-9H2,1H3,(H2,22,23,24,26,29)
InChIKeyBBADBYAEQQTMKD-UHFFFAOYSA-N
XLogP3.92
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4685074
2,4-dichloro-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide
CID 40613036
N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4275001
4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3542044
4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4000752
5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17313994
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-propan-2-ylbenzamide
CID 40606717
N-(5-chloro-2-methoxyphenyl)-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 46261537
2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide
CID 171532777
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 3941772) is 5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1.
What is the InChIKey of 5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is BBADBYAEQQTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c1-27-16-5-2-12(21)10-14(16)18(26)23-19(29)24-20-22-15-4-3-13(11-17(15)30-20)25-6-8-28-9-7-25/h2-5,10-11H,6-9H2,1H3,(H2,22,23,24,26,29).
What are the key properties of 5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 462.98 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3941772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).