4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid

C18H18N2O4S — CID 69166117

IUPAC4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid
SMILESCc1cc2c(cc1NC(=O)OCCCC(=O)O)Nc1ccccc1S2
InChIInChI=1S/C18H18N2O4S/c1-11-9-16-14(19-12-5-2-3-6-15(12)25-16)10-13(11)20-18(23)24-8-4-7-17(21)22/h2-3,5-6,9-10,19H,4,7-8H2,1H3,(H,20,23)(H,21,22)
InChIKeyYDIZNPFTUIIUOO-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.62
Rot. Bonds5

About 4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid

4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid (PubChem CID 69166117) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid
PubChem CID69166117
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid
SMILESCc1cc2c(cc1NC(=O)OCCCC(=O)O)Nc1ccccc1S2
InChIInChI=1S/C18H18N2O4S/c1-11-9-16-14(19-12-5-2-3-6-15(12)25-16)10-13(11)20-18(23)24-8-4-7-17(21)22/h2-3,5-6,9-10,19H,4,7-8H2,1H3,(H,20,23)(H,21,22)
InChIKeyYDIZNPFTUIIUOO-UHFFFAOYSA-N
XLogP4.62
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(10H-phenothiazin-3-yl)carbamate
CID 15556094
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine
CID 10616877
ethylcarbamic acid;10H-phenothiazine
CID 57349508
ethyl 10H-phenothiazine-3-carboxylate
CID 163320845
3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate
CID 168720008
2-methyl-10H-phenothiazine
CID 611628
4-[(3-bromophenyl)carbamoyloxy]butanoic acid
CID 154612010
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
10H-phenothiazine-3-carboxamide
CID 153418714
ethane;10H-phenothiazine
CID 90730014
10H-phenothiazin-3-yl carbamate
CID 121452035

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid?
The IUPAC name of 4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid (CID 69166117) is 4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid?
The canonical SMILES for 4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid is Cc1cc2c(cc1NC(=O)OCCCC(=O)O)Nc1ccccc1S2.
What is the InChIKey of 4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid?
The InChIKey is YDIZNPFTUIIUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11-9-16-14(19-12-5-2-3-6-15(12)25-16)10-13(11)20-18(23)24-8-4-7-17(21)22/h2-3,5-6,9-10,19H,4,7-8H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid?
4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid has a molecular weight of 358.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-10H-phenothiazin-2-yl)carbamoyloxy]butanoic acid is sourced from PubChem (CID 69166117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).