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

C20H18ClN5O4S2 — CID 17115047

IUPACN-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1cc2sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc2cc1Cl
InChIInChI=1S/C20H18ClN5O4S2/c1-11-8-17-14(10-13(11)21)22-20(32-17)24-19(31)23-18(27)12-2-3-15(16(9-12)26(28)29)25-4-6-30-7-5-25/h2-3,8-10H,4-7H2,1H3,(H2,22,23,24,27,31)
InChIKeyMBLYHDVGRQCHLX-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.13
Rot. Bonds4

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

N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17115047) has the molecular formula C20H18ClN5O4S2 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17115047
Molecular FormulaC20H18ClN5O4S2
Molecular Weight491.98 g/mol
Exact Mass491.05
IUPAC NameN-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1cc2sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc2cc1Cl
InChIInChI=1S/C20H18ClN5O4S2/c1-11-8-17-14(10-13(11)21)22-20(32-17)24-19(31)23-18(27)12-2-3-15(16(9-12)26(28)29)25-4-6-30-7-5-25/h2-3,8-10H,4-7H2,1H3,(H2,22,23,24,27,31)
InChIKeyMBLYHDVGRQCHLX-UHFFFAOYSA-N
XLogP4.13
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17104527
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19631609
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314780
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17115047) is N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1cc2sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc2cc1Cl.
What is the InChIKey of N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is MBLYHDVGRQCHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4S2/c1-11-8-17-14(10-13(11)21)22-20(32-17)24-19(31)23-18(27)12-2-3-15(16(9-12)26(28)29)25-4-6-30-7-5-25/h2-3,8-10H,4-7H2,1H3,(H2,22,23,24,27,31).
What are the key properties of N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 491.98 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17115047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).